methyl 2-[3,5-bis[(4-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate

C26H23Cl3O5 — CID 132557168

IUPACmethyl 2-[3,5-bis[(4-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(OCc2ccc(Cl)cc2)cc(OCc2ccc(Cl)cc2)c1C(=O)CCCl
InChIInChI=1S/C26H23Cl3O5/c1-32-25(31)13-19-12-22(33-15-17-2-6-20(28)7-3-17)14-24(26(19)23(30)10-11-27)34-16-18-4-8-21(29)9-5-18/h2-9,12,14H,10-11,13,15-16H2,1H3
InChIKeyITEARNIFFJRIQI-UHFFFAOYSA-N
MW521.82 g/mol
LogP6.68
Rot. Bonds11

About methyl 2-[3,5-bis[(4-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate

methyl 2-[3,5-bis[(4-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate (PubChem CID 132557168) has the molecular formula C26H23Cl3O5 and a molecular weight of 521.82 g/mol. Its IUPAC name is methyl 2-[3,5-bis[(4-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-bis[(4-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate
PubChem CID132557168
Molecular FormulaC26H23Cl3O5
Molecular Weight521.82 g/mol
Exact Mass520.06
IUPAC Namemethyl 2-[3,5-bis[(4-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(OCc2ccc(Cl)cc2)cc(OCc2ccc(Cl)cc2)c1C(=O)CCCl
InChIInChI=1S/C26H23Cl3O5/c1-32-25(31)13-19-12-22(33-15-17-2-6-20(28)7-3-17)14-24(26(19)23(30)10-11-27)34-16-18-4-8-21(29)9-5-18/h2-9,12,14H,10-11,13,15-16H2,1H3
InChIKeyITEARNIFFJRIQI-UHFFFAOYSA-N
XLogP6.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.82
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 2-[3,5-bis[(4-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[3,5-bis[(2-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate
CID 132557169
2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid
CID 141320094
1-[4-[(4-chlorophenyl)methoxy]-2-methoxyphenyl]ethanone
CID 91863947
ethyl 2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetate
CID 141184311
2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid
CID 141320097
2-[(4-chlorophenyl)methoxy]-4-methoxybenzoic acid
CID 20991387
methyl 2-[3-bromo-4-(3-chloropropanoyl)phenyl]acetate
CID 134634912
methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]acetate
CID 68844211
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937
ethane;2-(2-methoxy-2-oxoethyl)-4-phenylmethoxybenzoic acid
CID 90976255
methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate
CID 91864100
1-[4-[(4-chlorophenyl)methoxy]phenyl]propan-2-one
CID 13065274

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-bis[(4-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate?
The IUPAC name of methyl 2-[3,5-bis[(4-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate (CID 132557168) is methyl 2-[3,5-bis[(4-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3,5-bis[(4-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3,5-bis[(4-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate is COC(=O)Cc1cc(OCc2ccc(Cl)cc2)cc(OCc2ccc(Cl)cc2)c1C(=O)CCCl.
What is the InChIKey of methyl 2-[3,5-bis[(4-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate?
The InChIKey is ITEARNIFFJRIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl3O5/c1-32-25(31)13-19-12-22(33-15-17-2-6-20(28)7-3-17)14-24(26(19)23(30)10-11-27)34-16-18-4-8-21(29)9-5-18/h2-9,12,14H,10-11,13,15-16H2,1H3.
What are the key properties of methyl 2-[3,5-bis[(4-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate?
methyl 2-[3,5-bis[(4-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate has a molecular weight of 521.82 g/mol, XLogP of 6.68, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-bis[(4-chlorophenyl)methoxy]-2-(3-chloropropanoyl)phenyl]acetate is sourced from PubChem (CID 132557168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).